(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide

C28H25BrFO2P — CID 86651846

IUPAC(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
SMILESCCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1.[Br-]
InChIInChI=1S/C28H25FO2P.BrH/c1-2-31-28(30)22-18-19-23(27(29)20-22)21-32(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;/h3-20H,2,21H2,1H3;1H/q+1;/p-1
InChIKeySPPZKVZVYHFXSP-UHFFFAOYSA-M
MW523.38 g/mol
LogP2.50
Rot. Bonds7

About (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide

(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide (PubChem CID 86651846) has the molecular formula C28H25BrFO2P and a molecular weight of 523.38 g/mol. Its IUPAC name is (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
PubChem CID86651846
Molecular FormulaC28H25BrFO2P
Molecular Weight523.38 g/mol
Exact Mass522.08
IUPAC Name(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
SMILESCCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1.[Br-]
InChIInChI=1S/C28H25FO2P.BrH/c1-2-31-28(30)22-18-19-23(27(29)20-22)21-32(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;/h3-20H,2,21H2,1H3;1H/q+1;/p-1
InChIKeySPPZKVZVYHFXSP-UHFFFAOYSA-M
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
CID 86174143
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
(2,5-diethylphenyl)methyl-triphenylphosphanium bromide
CID 87629549
CID 158970570
CID 158970570
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide (CID 86651846) is (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide is CCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1.[Br-].
What is the InChIKey of (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide?
The InChIKey is SPPZKVZVYHFXSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25FO2P.BrH/c1-2-31-28(30)22-18-19-23(27(29)20-22)21-32(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;/h3-20H,2,21H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide?
(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide has a molecular weight of 523.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 86651846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).